============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 21 1.040 -3.168 -7.428 1.109 -99.200 -91.000 TRP6 21 1.020 -3.660 -5.209 0.477 -99.200 -91.000 TYR 36 0.840 -7.409 9.376 -3.012 -99.200 -91.000 TRP 40 1.040 -3.843 6.493 6.344 -99.200 -91.000 TRP6 40 1.020 -2.675 4.736 5.289 -99.200 -91.000 HIS 46 0.900 -7.578 4.116 -5.839 -99.200 -91.000 HIS 58 0.900 -0.508 -5.270 0.432 -99.200 -91.000 PHE 59 1.000 3.423 2.296 3.626 -99.200 -91.000 TYR 68 0.840 13.700 14.206 0.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yusA14 GLY 1 HA2 -0.00 -0.04 0.12 -0.51 4.01 3.57 2yusA14 GLY 1 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2yusA14 SER 2 H -0.00 0.04 0.07 -0.55 8.46 8.03 2yusA14 SER 2 HA -0.00 -0.01 0.40 -0.75 4.49 4.13 2yusA14 SER 2 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.01 2yusA14 SER 2 HB3 -0.00 -0.00 0.02 -0.04 3.93 3.90 2yusA14 SER 3 H -0.00 0.10 0.22 -0.55 8.46 8.23 2yusA14 SER 3 HA -0.00 0.19 0.91 -0.75 4.49 4.84 2yusA14 SER 3 HB2 -0.00 0.12 0.03 -0.04 3.95 4.06 2yusA14 SER 3 HB3 -0.00 -0.06 0.01 -0.04 3.93 3.83 2yusA14 GLY 4 H -0.00 0.18 0.11 -0.55 8.43 8.18 2yusA14 GLY 4 HA2 -0.00 0.09 0.79 -0.51 4.01 4.39 2yusA14 GLY 4 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 2yusA14 SER 5 H -0.00 0.15 0.15 -0.55 8.46 8.21 2yusA14 SER 5 HA -0.00 0.16 0.63 -0.75 4.49 4.52 2yusA14 SER 5 HB2 -0.00 0.01 0.05 -0.04 3.95 3.96 2yusA14 SER 5 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2yusA14 SER 6 H -0.00 0.21 0.12 -0.55 8.46 8.24 2yusA14 SER 6 HA -0.00 0.11 0.82 -0.75 4.49 4.67 2yusA14 SER 6 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2yusA14 SER 6 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2yusA14 GLY 7 H -0.00 0.13 -0.01 -0.55 8.43 8.00 2yusA14 GLY 7 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2yusA14 GLY 7 HA3 -0.00 0.22 0.85 -0.51 4.01 4.57 2yusA14 THR 8 H -0.00 0.17 0.06 -0.55 8.28 7.96 2yusA14 THR 8 HA -0.00 0.20 0.87 -0.75 4.39 4.71 2yusA14 THR 8 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 2yusA14 THR 8 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 2yusA14 LEU 9 H -0.00 0.24 0.02 -0.55 8.37 8.08 2yusA14 LEU 9 HA -0.00 0.15 0.94 -0.75 4.35 4.69 2yusA14 LEU 9 HB2 -0.00 0.01 0.12 -0.04 1.64 1.72 2yusA14 LEU 9 HB3 -0.00 0.02 0.00 -0.04 1.64 1.62 2yusA14 LEU 9 HG -0.00 0.02 -0.03 -0.04 1.64 1.58 2yusA14 LEU 9 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2yusA14 LEU 9 HD23 -0.00 0.05 -0.34 -0.04 0.89 0.55 2yusA14 ALA 10 H -0.00 0.22 -0.00 -0.55 8.40 8.07 2yusA14 ALA 10 HA -0.00 0.03 0.47 -0.75 4.34 4.09 2yusA14 ALA 10 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.38 2yusA14 LYS 11 H -0.00 0.20 0.15 -0.55 8.42 8.22 2yusA14 LYS 11 HA -0.00 0.24 0.95 -0.75 4.32 4.75 2yusA14 LYS 11 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 2yusA14 LYS 11 HB3 -0.00 0.01 0.00 -0.04 1.79 1.75 2yusA14 LYS 11 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.41 2yusA14 LYS 11 HG3 -0.00 0.12 0.01 -0.04 1.46 1.55 2yusA14 LYS 11 HD2 -0.00 -0.23 -0.54 -0.04 1.69 0.88 2yusA14 LYS 11 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.56 2yusA14 LYS 11 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 2yusA14 LYS 11 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.00 2yusA14 SER 12 H -0.00 0.29 0.15 -0.55 8.46 8.35 2yusA14 SER 12 HA -0.00 -0.00 0.48 -0.75 4.49 4.21 2yusA14 SER 12 HB2 -0.01 0.19 -0.13 -0.04 3.95 3.97 2yusA14 SER 12 HB3 -0.01 0.02 -0.14 -0.04 3.93 3.77 2yusA14 LYS 13 H -0.01 0.02 0.15 -0.55 8.42 8.02 2yusA14 LYS 13 HA -0.00 0.26 0.97 -0.75 4.32 4.79 2yusA14 LYS 13 HB2 -0.00 -0.09 0.09 -0.04 1.87 1.83 2yusA14 LYS 13 HB3 -0.00 0.07 -0.10 -0.04 1.79 1.71 2yusA14 LYS 13 HG2 -0.00 -0.06 -0.24 -0.04 1.46 1.12 2yusA14 LYS 13 HG3 0.00 0.00 -0.05 -0.04 1.46 1.37 2yusA14 LYS 13 HD2 0.00 0.07 0.09 -0.04 1.69 1.81 2yusA14 LYS 13 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 2yusA14 LYS 13 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2yusA14 LYS 13 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 2yusA14 GLY 14 H -0.01 -0.07 0.13 -0.55 8.43 7.94 2yusA14 GLY 14 HA2 -0.02 -0.02 0.43 -0.51 4.01 3.89 2yusA14 GLY 14 HA3 -0.02 0.12 0.43 -0.51 4.01 4.03 2yusA14 ALA 15 H -0.01 0.03 0.13 -0.55 8.40 8.00 2yusA14 ALA 15 HA 0.00 0.26 0.84 -0.75 4.34 4.69 2yusA14 ALA 15 HB3 0.00 0.00 -0.01 -0.04 1.41 1.36 2yusA14 SER 16 H 0.01 0.20 0.11 -0.55 8.46 8.23 2yusA14 SER 16 HA -0.02 0.11 0.94 -0.75 4.49 4.77 2yusA14 SER 16 HB2 -0.01 0.11 0.04 -0.04 3.95 4.05 2yusA14 SER 16 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.80 2yusA14 ALA 17 H -0.00 0.10 0.10 -0.55 8.40 8.04 2yusA14 ALA 17 HA 0.01 0.10 0.54 -0.75 4.34 4.23 2yusA14 ALA 17 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2yusA14 GLY 18 H 0.02 0.09 0.12 -0.55 8.43 8.11 2yusA14 GLY 18 HA2 0.02 0.00 0.39 -0.51 4.01 3.92 2yusA14 GLY 18 HA3 0.03 -0.03 0.41 -0.51 4.01 3.90 2yusA14 ARG 19 H 0.04 0.12 0.34 -0.55 8.46 8.41 2yusA14 ARG 19 HA 0.07 0.16 0.80 -0.75 4.34 4.62 2yusA14 ARG 19 HB2 0.07 -0.05 0.12 -0.04 1.90 2.00 2yusA14 ARG 19 HB3 0.11 0.26 0.14 -0.04 1.80 2.27 2yusA14 ARG 19 HG2 0.15 -0.21 0.16 -0.04 1.67 1.73 2yusA14 ARG 19 HG3 0.08 0.06 0.10 -0.04 1.67 1.87 2yusA14 ARG 19 HD2 0.12 0.05 0.02 -0.04 3.22 3.37 2yusA14 ARG 19 HD3 0.11 0.01 0.01 -0.04 3.22 3.31 2yusA14 GLU 20 H 0.14 0.12 0.15 -0.55 8.60 8.47 2yusA14 GLU 20 HA 0.12 0.14 0.47 -0.75 4.29 4.27 2yusA14 GLU 20 HB2 0.33 0.00 0.07 -0.04 2.09 2.45 2yusA14 GLU 20 HB3 0.15 0.03 0.08 -0.04 1.99 2.22 2yusA14 GLU 20 HG2 0.15 -0.02 0.12 -0.04 2.34 2.54 2yusA14 GLU 20 HG3 0.31 -0.01 -0.04 -0.04 2.34 2.56 2yusA14 TRP 21 H 0.28 0.05 -0.16 -0.55 7.97 7.59 2yusA14 TRP 21 HA -0.08 0.21 0.76 -0.75 4.62 4.75 2yusA14 TRP 21 HB2 0.03 -0.02 -0.05 -0.04 3.23 3.16 2yusA14 TRP 21 HB3 -0.20 -0.02 0.01 -0.04 3.23 2.98 2yusA14 TRP 21 HD1 -0.04 -0.08 -0.61 -0.04 7.22 6.45 2yusA14 TRP 21 HE1 -0.03 -0.01 -0.02 -0.04 10.20 10.10 2yusA14 TRP 21 HE3 -0.45 -0.08 -0.03 -0.04 7.59 6.99 2yusA14 TRP 21 HZ2 0.03 -0.00 -0.23 -0.04 7.44 7.19 2yusA14 TRP 21 HZ3 0.03 -0.01 -0.19 -0.04 7.13 6.91 2yusA14 TRP 21 HH2 0.09 -0.01 -0.11 -0.04 7.19 7.12 2yusA14 THR 22 H 0.04 0.16 0.16 -0.55 8.28 8.09 2yusA14 THR 22 HA 0.09 0.27 0.96 -0.75 4.39 4.95 2yusA14 THR 22 HB 0.02 -0.07 0.10 -0.04 4.32 4.33 2yusA14 THR 22 HG23 -0.02 0.08 -0.11 -0.04 1.22 1.12 2yusA14 GLU 23 H 0.08 0.23 0.16 -0.55 8.60 8.52 2yusA14 GLU 23 HA 0.13 0.11 0.38 -0.75 4.29 4.15 2yusA14 GLU 23 HB2 0.05 -0.03 0.18 -0.04 2.09 2.26 2yusA14 GLU 23 HB3 0.06 0.08 -0.03 -0.04 1.99 2.06 2yusA14 GLU 23 HG2 0.07 0.03 0.04 -0.04 2.34 2.45 2yusA14 GLU 23 HG3 0.07 0.00 0.07 -0.04 2.34 2.44 2yusA14 GLN 24 H 0.05 0.08 -0.10 -0.55 8.47 7.96 2yusA14 GLN 24 HA 0.04 0.10 0.32 -0.75 4.36 4.07 2yusA14 GLN 24 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 2yusA14 GLN 24 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 2yusA14 GLN 24 HG2 -0.02 -0.23 -0.03 -0.04 2.40 2.08 2yusA14 GLN 24 HG3 -0.01 0.12 -0.35 -0.04 2.39 2.11 2yusA14 GLN 24 HE21 -0.03 0.06 -0.05 -0.04 6.97 6.90 2yusA14 GLN 24 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.63 2yusA14 GLU 25 H 0.05 0.02 -0.42 -0.55 8.60 7.70 2yusA14 GLU 25 HA 0.06 0.14 0.47 -0.75 4.29 4.19 2yusA14 GLU 25 HB2 0.04 -0.01 0.18 -0.04 2.09 2.26 2yusA14 GLU 25 HB3 -0.12 0.03 -0.01 -0.04 1.99 1.85 2yusA14 GLU 25 HG2 -0.11 -0.09 0.01 -0.04 2.34 2.11 2yusA14 GLU 25 HG3 -0.38 0.02 0.02 -0.04 2.34 1.97 2yusA14 THR 26 H 0.32 0.52 0.07 -0.55 8.28 8.65 2yusA14 THR 26 HA 0.48 0.01 0.31 -0.75 4.39 4.44 2yusA14 THR 26 HB 0.20 0.04 0.13 -0.04 4.32 4.64 2yusA14 THR 26 HG23 0.16 0.00 -0.08 -0.04 1.22 1.26 2yusA14 LEU 27 H 0.15 0.56 -0.25 -0.55 8.37 8.28 2yusA14 LEU 27 HA 0.10 -0.00 0.35 -0.75 4.35 4.05 2yusA14 LEU 27 HB2 0.09 0.16 0.07 -0.04 1.64 1.92 2yusA14 LEU 27 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 2yusA14 LEU 27 HG 0.09 0.07 0.03 -0.04 1.64 1.79 2yusA14 LEU 27 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 2yusA14 LEU 27 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 2yusA14 LEU 28 H 0.15 0.42 -0.17 -0.55 8.37 8.22 2yusA14 LEU 28 HA 0.23 -0.00 0.44 -0.75 4.35 4.27 2yusA14 LEU 28 HB2 0.15 0.11 0.27 -0.04 1.64 2.13 2yusA14 LEU 28 HB3 0.20 -0.05 -0.07 -0.04 1.64 1.68 2yusA14 LEU 28 HG 0.05 0.03 0.12 -0.04 1.64 1.81 2yusA14 LEU 28 HD13 -0.03 -0.00 0.06 -0.04 0.93 0.91 2yusA14 LEU 28 HD23 -0.15 0.01 -0.00 -0.04 0.89 0.71 2yusA14 LEU 29 H 0.29 0.61 -0.09 -0.55 8.37 8.63 2yusA14 LEU 29 HA 0.27 -0.01 0.30 -0.75 4.35 4.16 2yusA14 LEU 29 HB2 0.53 -0.07 -0.01 -0.04 1.64 2.05 2yusA14 LEU 29 HB3 0.30 0.18 0.09 -0.04 1.64 2.17 2yusA14 LEU 29 HG 0.23 -0.02 -0.13 -0.04 1.64 1.68 2yusA14 LEU 29 HD13 0.44 0.04 -0.03 -0.04 0.93 1.34 2yusA14 LEU 29 HD23 0.17 0.00 -0.13 -0.04 0.89 0.89 2yusA14 LEU 30 H 0.15 0.52 -0.27 -0.55 8.37 8.23 2yusA14 LEU 30 HA 0.06 0.07 0.49 -0.75 4.35 4.22 2yusA14 LEU 30 HB2 0.08 0.12 0.11 -0.04 1.64 1.90 2yusA14 LEU 30 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 2yusA14 LEU 30 HG 0.10 0.00 -0.04 -0.04 1.64 1.66 2yusA14 LEU 30 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 2yusA14 LEU 30 HD23 0.07 0.00 -0.04 -0.04 0.89 0.89 2yusA14 GLU 31 H 0.08 0.52 -0.09 -0.55 8.60 8.57 2yusA14 GLU 31 HA -0.03 0.02 0.42 -0.75 4.29 3.94 2yusA14 GLU 31 HB2 0.10 0.11 0.14 -0.04 2.09 2.39 2yusA14 GLU 31 HB3 0.21 0.07 0.15 -0.04 1.99 2.38 2yusA14 GLU 31 HG2 0.16 -0.01 -0.02 -0.04 2.34 2.43 2yusA14 GLU 31 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.25 2yusA14 ALA 32 H -0.07 0.57 -0.29 -0.55 8.40 8.06 2yusA14 ALA 32 HA -0.59 0.07 0.73 -0.75 4.34 3.79 2yusA14 ALA 32 HB3 -0.30 0.03 0.01 -0.04 1.41 1.11 2yusA14 LEU 33 H -0.09 0.44 -0.17 -0.55 8.37 8.00 2yusA14 LEU 33 HA -0.29 0.03 0.22 -0.75 4.35 3.55 2yusA14 LEU 33 HB2 -0.03 0.04 0.24 -0.04 1.64 1.85 2yusA14 LEU 33 HB3 -0.12 -0.03 0.04 -0.04 1.64 1.48 2yusA14 LEU 33 HG -0.04 0.05 0.05 -0.04 1.64 1.66 2yusA14 LEU 33 HD13 0.19 -0.03 -0.16 -0.04 0.93 0.88 2yusA14 LEU 33 HD23 -0.48 -0.01 -0.01 -0.04 0.89 0.35 2yusA14 GLU 34 H -0.19 0.10 -0.95 -0.55 8.60 7.02 2yusA14 GLU 34 HA -0.12 0.15 0.68 -0.75 4.29 4.25 2yusA14 GLU 34 HB2 -0.10 -0.05 0.02 -0.04 2.09 1.92 2yusA14 GLU 34 HB3 -0.08 0.04 0.00 -0.04 1.99 1.91 2yusA14 GLU 34 HG2 -0.13 0.13 -0.01 -0.04 2.34 2.30 2yusA14 GLU 34 HG3 -0.20 -0.06 -0.04 -0.04 2.34 1.99 2yusA14 MET 35 H -0.35 0.15 -0.15 -0.55 8.47 7.57 2yusA14 MET 35 HA -0.23 0.18 0.83 -0.75 4.52 4.54 2yusA14 MET 35 HB2 -0.93 0.01 0.23 -0.04 2.15 1.41 2yusA14 MET 35 HB3 -0.64 -0.04 0.03 -0.04 2.03 1.34 2yusA14 MET 35 HG2 -0.21 0.01 -0.02 -0.04 2.63 2.37 2yusA14 MET 35 HG3 -0.29 0.10 0.02 -0.04 2.56 2.35 2yusA14 MET 35 HE3 -0.29 0.00 0.02 -0.04 2.10 1.79 2yusA14 TYR 36 H -0.58 0.55 0.18 -0.55 8.29 7.89 2yusA14 TYR 36 HA -0.16 0.07 0.71 -0.75 4.56 4.42 2yusA14 TYR 36 HB2 -0.20 0.03 0.01 -0.04 3.06 2.86 2yusA14 TYR 36 HB3 -0.14 0.07 0.19 -0.04 2.98 3.05 2yusA14 TYR 36 HD2 -0.12 0.02 -0.14 -0.04 7.15 6.87 2yusA14 TYR 36 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 2yusA14 LYS 37 H -0.22 0.19 -0.98 -0.55 8.42 6.86 2yusA14 LYS 37 HA -0.46 0.08 0.26 -0.75 4.32 3.44 2yusA14 LYS 37 HB2 -0.24 -0.01 -0.04 -0.04 1.87 1.54 2yusA14 LYS 37 HB3 -0.20 0.34 0.02 -0.04 1.79 1.91 2yusA14 LYS 37 HG2 -0.15 -0.02 -0.15 -0.04 1.46 1.10 2yusA14 LYS 37 HG3 -0.14 -0.10 -0.05 -0.04 1.46 1.13 2yusA14 LYS 37 HD2 -0.09 0.04 -0.04 -0.04 1.69 1.56 2yusA14 LYS 37 HD3 -0.10 0.19 -0.06 -0.04 1.68 1.67 2yusA14 LYS 37 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 2yusA14 LYS 37 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.80 2yusA14 ASP 38 H -0.21 0.07 -0.28 -0.55 8.40 7.43 2yusA14 ASP 38 HA -0.31 0.15 0.59 -0.75 4.63 4.31 2yusA14 ASP 38 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.63 2yusA14 ASP 38 HB3 -0.07 0.04 0.03 -0.04 2.70 2.66 2yusA14 ASP 39 H -0.13 0.04 -0.20 -0.55 8.40 7.55 2yusA14 ASP 39 HA -0.01 0.01 0.42 -0.75 4.63 4.29 2yusA14 ASP 39 HB2 0.02 0.03 0.19 -0.04 2.71 2.91 2yusA14 ASP 39 HB3 -0.07 -0.11 0.14 -0.04 2.70 2.62 2yusA14 TRP 40 H 0.12 0.61 0.46 -0.55 7.97 8.61 2yusA14 TRP 40 HA 0.03 0.16 0.37 -0.75 4.62 4.43 2yusA14 TRP 40 HB2 0.00 -0.06 0.19 -0.04 3.23 3.32 2yusA14 TRP 40 HB3 0.02 -0.12 0.02 -0.04 3.23 3.11 2yusA14 TRP 40 HD1 -0.01 -0.02 0.20 -0.04 7.22 7.35 2yusA14 TRP 40 HE1 -0.04 -0.04 0.09 -0.04 10.20 10.17 2yusA14 TRP 40 HE3 0.03 -0.15 -0.01 -0.04 7.59 7.41 2yusA14 TRP 40 HZ2 -0.19 -0.00 0.03 -0.04 7.44 7.24 2yusA14 TRP 40 HZ3 -0.01 -0.04 -0.24 -0.04 7.13 6.80 2yusA14 TRP 40 HH2 -0.35 0.05 -0.00 -0.04 7.19 6.85 2yusA14 ASN 41 H 0.19 0.16 -0.01 -0.55 8.53 8.33 2yusA14 ASN 41 HA 0.10 0.00 0.33 -0.75 4.76 4.44 2yusA14 ASN 41 HB2 0.03 -0.01 0.01 -0.04 2.88 2.87 2yusA14 ASN 41 HB3 0.02 0.06 0.00 -0.04 2.79 2.84 2yusA14 ASN 41 HD21 0.08 -0.04 0.07 -0.04 7.03 7.10 2yusA14 ASN 41 HD22 0.07 0.05 0.05 -0.04 7.74 7.88 2yusA14 LYS 42 H -0.03 0.13 -0.75 -0.55 8.42 7.22 2yusA14 LYS 42 HA -0.12 0.08 0.57 -0.75 4.32 4.10 2yusA14 LYS 42 HB2 -0.39 0.16 0.09 -0.04 1.87 1.69 2yusA14 LYS 42 HB3 -0.94 0.01 -0.04 -0.04 1.79 0.77 2yusA14 LYS 42 HG2 -0.23 0.01 -0.02 -0.04 1.46 1.17 2yusA14 LYS 42 HG3 -0.23 -0.05 -0.04 -0.04 1.46 1.11 2yusA14 LYS 42 HD2 -0.87 0.01 -0.02 -0.04 1.69 0.77 2yusA14 LYS 42 HD3 -0.27 0.00 -0.02 -0.04 1.68 1.35 2yusA14 LYS 42 HE2 -0.71 0.03 0.00 -0.04 2.99 2.27 2yusA14 LYS 42 HE3 -0.33 0.02 -0.03 -0.04 2.99 2.62 2yusA14 VAL 43 H 0.04 0.35 0.05 -0.55 8.24 8.13 2yusA14 VAL 43 HA 0.21 -0.02 0.30 -0.75 4.13 3.87 2yusA14 VAL 43 HB 0.28 0.03 0.20 -0.04 2.12 2.59 2yusA14 VAL 43 HG13 0.30 -0.01 -0.26 -0.04 0.97 0.96 2yusA14 VAL 43 HG23 -0.15 0.05 -0.17 -0.04 0.95 0.63 2yusA14 SER 44 H 0.19 0.38 -0.23 -0.55 8.46 8.25 2yusA14 SER 44 HA 0.16 0.01 0.11 -0.75 4.49 4.02 2yusA14 SER 44 HB2 0.09 0.12 0.15 -0.04 3.95 4.26 2yusA14 SER 44 HB3 0.14 -0.16 -0.08 -0.04 3.93 3.78 2yusA14 GLU 45 H 0.07 0.19 -0.36 -0.55 8.60 7.96 2yusA14 GLU 45 HA 0.03 0.01 0.39 -0.75 4.29 3.97 2yusA14 GLU 45 HB2 0.00 0.13 0.23 -0.04 2.09 2.41 2yusA14 GLU 45 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 2yusA14 GLU 45 HG2 0.01 0.02 0.09 -0.04 2.34 2.41 2yusA14 GLU 45 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2yusA14 HIS 46 H 0.17 0.60 -0.05 -0.55 8.41 8.58 2yusA14 HIS 46 HA 0.08 -0.04 0.29 -0.75 4.63 4.20 2yusA14 HIS 46 HB2 0.23 -0.05 0.05 -0.04 3.26 3.45 2yusA14 HIS 46 HB3 0.15 0.10 0.10 -0.04 3.20 3.51 2yusA14 HIS 46 HD2 0.10 0.01 -0.21 -0.04 6.97 6.82 2yusA14 HIS 46 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.68 2yusA14 VAL 47 H 0.19 0.44 -0.26 -0.55 8.24 8.06 2yusA14 VAL 47 HA 0.02 -0.04 0.35 -0.75 4.13 3.70 2yusA14 VAL 47 HB 0.07 0.12 0.08 -0.04 2.12 2.35 2yusA14 VAL 47 HG13 -0.06 -0.05 -0.15 -0.04 0.97 0.66 2yusA14 VAL 47 HG23 0.25 -0.02 -0.11 -0.04 0.95 1.03 2yusA14 GLY 48 H 0.02 0.49 -0.05 -0.55 8.43 8.35 2yusA14 GLY 48 HA2 -0.02 0.11 0.38 -0.51 4.01 3.97 2yusA14 GLY 48 HA3 -0.04 0.14 0.93 -0.51 4.01 4.53 2yusA14 SER 49 H -0.08 0.20 -0.18 -0.55 8.46 7.85 2yusA14 SER 49 HA -0.06 0.21 0.78 -0.75 4.49 4.67 2yusA14 SER 49 HB2 -0.08 0.01 0.03 -0.04 3.95 3.87 2yusA14 SER 49 HB3 -0.14 -0.02 0.12 -0.04 3.93 3.84 2yusA14 ARG 50 H -0.03 0.35 -0.51 -0.55 8.46 7.71 2yusA14 ARG 50 HA -0.06 0.10 0.71 -0.75 4.34 4.34 2yusA14 ARG 50 HB2 0.01 0.00 -0.07 -0.04 1.90 1.79 2yusA14 ARG 50 HB3 0.08 0.00 -0.08 -0.04 1.80 1.77 2yusA14 ARG 50 HG2 -0.34 0.09 -0.68 -0.04 1.67 0.70 2yusA14 ARG 50 HG3 -0.54 -0.04 -0.17 -0.04 1.67 0.88 2yusA14 ARG 50 HD2 -0.21 -0.04 -0.08 -0.04 3.22 2.84 2yusA14 ARG 50 HD3 -0.27 0.05 0.11 -0.04 3.22 3.07 2yusA14 THR 51 H 0.05 0.11 0.09 -0.55 8.28 7.98 2yusA14 THR 51 HA 0.06 0.25 0.69 -0.75 4.39 4.64 2yusA14 THR 51 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 2yusA14 THR 51 HG23 0.02 0.06 -0.06 -0.04 1.22 1.20 2yusA14 GLN 52 H 0.07 0.20 0.11 -0.55 8.47 8.31 2yusA14 GLN 52 HA 0.21 0.10 0.29 -0.75 4.36 4.20 2yusA14 GLN 52 HB2 0.01 -0.09 0.15 -0.04 2.15 2.18 2yusA14 GLN 52 HB3 0.03 0.07 -0.02 -0.04 2.02 2.06 2yusA14 GLN 52 HG2 0.11 -0.01 -0.08 -0.04 2.40 2.39 2yusA14 GLN 52 HG3 0.15 0.07 -0.12 -0.04 2.39 2.45 2yusA14 GLN 52 HE21 0.07 0.13 0.08 -0.04 6.97 7.21 2yusA14 GLN 52 HE22 0.04 0.05 0.06 -0.04 7.69 7.79 2yusA14 ASP 53 H -0.02 0.10 -0.07 -0.55 8.40 7.86 2yusA14 ASP 53 HA -0.17 0.10 0.34 -0.75 4.63 4.15 2yusA14 ASP 53 HB2 -0.01 -0.07 0.09 -0.04 2.71 2.68 2yusA14 ASP 53 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.69 2yusA14 GLU 54 H 0.07 0.02 -0.22 -0.55 8.60 7.92 2yusA14 GLU 54 HA 0.18 0.03 0.33 -0.75 4.29 4.08 2yusA14 GLU 54 HB2 0.16 0.03 0.12 -0.04 2.09 2.36 2yusA14 GLU 54 HB3 0.30 0.07 0.02 -0.04 1.99 2.33 2yusA14 GLU 54 HG2 0.07 -0.08 0.07 -0.04 2.34 2.36 2yusA14 GLU 54 HG3 0.06 0.05 0.08 -0.04 2.34 2.49 2yusA14 CYS 55 H 0.24 0.58 -0.30 -0.55 8.50 8.47 2yusA14 CYS 55 HA 0.56 -0.04 0.32 -0.75 4.58 4.66 2yusA14 CYS 55 HB2 0.40 0.16 0.10 -0.04 2.97 3.58 2yusA14 CYS 55 HB3 0.48 -0.01 -0.09 -0.04 2.97 3.31 2yusA14 ILE 56 H -0.00 0.56 0.00 -0.55 8.25 8.26 2yusA14 ILE 56 HA 0.04 0.03 0.37 -0.75 4.18 3.87 2yusA14 ILE 56 HB -0.32 0.06 0.18 -0.04 1.89 1.77 2yusA14 ILE 56 HG12 -3.44 0.03 0.03 -0.04 1.49 -1.93 2yusA14 ILE 56 HG13 -1.14 0.10 0.04 -0.04 1.21 0.17 2yusA14 ILE 56 HG23 -0.29 -0.01 -0.08 -0.04 0.93 0.51 2yusA14 ILE 56 HD13 -0.87 -0.06 -0.09 -0.04 0.88 -0.18 2yusA14 LEU 57 H 0.03 0.57 -0.16 -0.55 8.37 8.27 2yusA14 LEU 57 HA 0.02 0.02 0.40 -0.75 4.35 4.05 2yusA14 LEU 57 HB2 0.10 0.04 0.19 -0.04 1.64 1.92 2yusA14 LEU 57 HB3 0.03 -0.02 0.02 -0.04 1.64 1.62 2yusA14 LEU 57 HG 0.02 0.20 -0.10 -0.04 1.64 1.71 2yusA14 LEU 57 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 2yusA14 LEU 57 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2yusA14 HIS 58 H 0.07 0.52 0.08 -0.55 8.41 8.53 2yusA14 HIS 58 HA -0.49 -0.05 0.32 -0.75 4.63 3.66 2yusA14 HIS 58 HB2 -1.31 -0.01 0.10 -0.04 3.26 2.01 2yusA14 HIS 58 HB3 -0.84 0.13 0.06 -0.04 3.20 2.50 2yusA14 HIS 58 HD2 -1.21 -0.00 0.01 -0.04 6.97 5.71 2yusA14 HIS 58 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.58 2yusA14 PHE 59 H 0.12 0.39 -0.71 -0.55 8.34 7.59 2yusA14 PHE 59 HA -0.19 -0.05 0.43 -0.75 4.62 4.05 2yusA14 PHE 59 HB2 0.09 -0.09 0.04 -0.04 3.15 3.15 2yusA14 PHE 59 HB3 0.13 0.23 0.17 -0.04 3.06 3.56 2yusA14 PHE 59 HD2 0.05 0.02 -0.03 -0.04 7.28 7.28 2yusA14 PHE 59 HE2 0.04 -0.05 -0.05 -0.04 7.38 7.28 2yusA14 PHE 59 HZ 0.04 -0.03 -0.05 -0.04 7.32 7.24 2yusA14 LEU 60 H 0.10 0.50 0.14 -0.55 8.37 8.56 2yusA14 LEU 60 HA -0.30 -0.02 0.36 -0.75 4.35 3.64 2yusA14 LEU 60 HB2 -0.05 0.06 0.18 -0.04 1.64 1.78 2yusA14 LEU 60 HB3 -0.06 -0.08 0.03 -0.04 1.64 1.50 2yusA14 LEU 60 HG 0.19 0.25 0.15 -0.04 1.64 2.19 2yusA14 LEU 60 HD13 0.01 -0.06 -0.04 -0.04 0.93 0.80 2yusA14 LEU 60 HD23 0.10 -0.03 0.02 -0.04 0.89 0.94 2yusA14 ARG 61 H -0.23 0.25 -0.46 -0.55 8.46 7.47 2yusA14 ARG 61 HA -0.16 -0.04 0.38 -0.75 4.34 3.76 2yusA14 ARG 61 HB2 -0.34 0.22 0.12 -0.04 1.90 1.86 2yusA14 ARG 61 HB3 -0.21 -0.09 -0.05 -0.04 1.80 1.42 2yusA14 ARG 61 HG2 -0.11 -0.09 -0.02 -0.04 1.67 1.41 2yusA14 ARG 61 HG3 -0.10 -0.01 -0.01 -0.04 1.67 1.50 2yusA14 ARG 61 HD2 -0.13 0.16 -0.13 -0.04 3.22 3.08 2yusA14 ARG 61 HD3 -0.14 -0.08 -0.11 -0.04 3.22 2.85 2yusA14 LEU 62 H -0.39 0.21 -0.09 -0.55 8.37 7.56 2yusA14 LEU 62 HA -0.22 -0.15 0.32 -0.75 4.35 3.55 2yusA14 LEU 62 HB2 -0.48 0.28 0.11 -0.04 1.64 1.51 2yusA14 LEU 62 HB3 -0.20 -0.07 0.05 -0.04 1.64 1.37 2yusA14 LEU 62 HG -0.38 0.13 0.19 -0.04 1.64 1.53 2yusA14 LEU 62 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.85 2yusA14 LEU 62 HD23 -0.22 -0.04 0.02 -0.04 0.89 0.61 2yusA14 PRO 63 HA -0.10 0.11 0.44 -0.51 4.44 4.38 2yusA14 PRO 63 HB2 -0.06 -0.02 0.16 -0.04 2.28 2.32 2yusA14 PRO 63 HB3 -0.06 -0.01 0.14 -0.04 2.02 2.05 2yusA14 PRO 63 HG2 -0.06 0.06 -0.08 -0.04 2.03 1.90 2yusA14 PRO 63 HG3 -0.05 -0.03 0.05 -0.04 2.03 1.95 2yusA14 PRO 63 HD2 -0.12 0.05 0.15 -0.04 3.68 3.72 2yusA14 PRO 63 HD3 -0.11 0.07 0.15 -0.04 3.65 3.72 2yusA14 ILE 64 H -0.06 0.04 0.14 -0.55 8.25 7.82 2yusA14 ILE 64 HA -0.06 0.14 0.60 -0.75 4.18 4.10 2yusA14 ILE 64 HB -0.03 -0.06 0.12 -0.04 1.89 1.87 2yusA14 ILE 64 HG12 -0.04 -0.02 0.03 -0.04 1.49 1.42 2yusA14 ILE 64 HG13 -0.05 0.09 -0.01 -0.04 1.21 1.20 2yusA14 ILE 64 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.85 2yusA14 ILE 64 HD13 -0.05 -0.01 0.07 -0.04 0.88 0.86 2yusA14 GLU 65 H -0.02 0.17 0.13 -0.55 8.60 8.33 2yusA14 GLU 65 HA 0.00 0.15 0.81 -0.75 4.29 4.50 2yusA14 GLU 65 HB2 0.06 0.07 0.03 -0.04 2.09 2.21 2yusA14 GLU 65 HB3 0.05 -0.15 0.12 -0.04 1.99 1.96 2yusA14 GLU 65 HG2 -0.01 0.14 -0.27 -0.04 2.34 2.15 2yusA14 GLU 65 HG3 0.06 -0.00 -0.06 -0.04 2.34 2.30 2yusA14 ASP 66 H 0.03 0.08 0.07 -0.55 8.40 8.04 2yusA14 ASP 66 HA 0.04 0.05 0.32 -0.75 4.63 4.29 2yusA14 ASP 66 HB2 0.06 0.01 0.10 -0.04 2.71 2.84 2yusA14 ASP 66 HB3 0.06 0.03 0.04 -0.04 2.70 2.78 2yusA14 PRO 67 HA -0.08 0.15 0.46 -0.51 4.44 4.47 2yusA14 PRO 67 HB2 -0.41 0.01 -0.00 -0.04 2.28 1.84 2yusA14 PRO 67 HB3 -0.12 0.05 0.11 -0.04 2.02 2.02 2yusA14 PRO 67 HG2 -0.02 0.01 0.08 -0.04 2.03 2.05 2yusA14 PRO 67 HG3 -0.00 0.05 0.07 -0.04 2.03 2.10 2yusA14 PRO 67 HD2 0.13 0.06 0.21 -0.04 3.68 4.04 2yusA14 PRO 67 HD3 0.03 0.17 0.15 -0.04 3.65 3.95 2yusA14 TYR 68 H 0.16 0.10 -0.24 -0.55 8.29 7.76 2yusA14 TYR 68 HA 0.01 0.15 0.72 -0.75 4.56 4.68 2yusA14 TYR 68 HB2 -0.00 -0.01 0.17 -0.04 3.06 3.18 2yusA14 TYR 68 HB3 -0.00 0.06 0.14 -0.04 2.98 3.14 2yusA14 TYR 68 HD2 -0.00 0.01 0.03 -0.04 7.15 7.15 2yusA14 TYR 68 HE2 -0.00 0.00 -0.00 -0.04 6.85 6.81 2yusA14 LEU 69 H 0.03 0.39 -0.28 -0.55 8.37 7.96 2yusA14 LEU 69 HA 0.05 0.20 0.81 -0.75 4.35 4.65 2yusA14 LEU 69 HB2 0.06 -0.01 0.11 -0.04 1.64 1.75 2yusA14 LEU 69 HB3 0.06 0.05 -0.17 -0.04 1.64 1.55 2yusA14 LEU 69 HG 0.04 0.02 -0.11 -0.04 1.64 1.55 2yusA14 LEU 69 HD13 0.09 -0.02 -0.15 -0.04 0.93 0.81 2yusA14 LEU 69 HD23 0.08 0.05 -0.06 -0.04 0.89 0.92 2yusA14 GLU 70 H 0.05 0.13 -0.11 -0.55 8.60 8.12 2yusA14 GLU 70 HA 0.03 0.20 0.83 -0.75 4.29 4.59 2yusA14 GLU 70 HB2 0.02 -0.09 -0.01 -0.04 2.09 1.98 2yusA14 GLU 70 HB3 0.03 0.07 -0.13 -0.04 1.99 1.92 2yusA14 GLU 70 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2yusA14 GLU 70 HG3 0.02 0.00 -0.28 -0.04 2.34 2.03 2yusA14 ASN 71 H 0.02 0.10 0.10 -0.55 8.53 8.21 2yusA14 ASN 71 HA 0.03 0.22 0.83 -0.75 4.76 5.08 2yusA14 ASN 71 HB2 0.02 -0.06 0.16 -0.04 2.88 2.96 2yusA14 ASN 71 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 2yusA14 ASN 71 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2yusA14 ASN 71 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.66 2yusA14 SER 72 H 0.02 0.18 0.19 -0.55 8.46 8.30 2yusA14 SER 72 HA 0.02 0.12 0.50 -0.75 4.49 4.37 2yusA14 SER 72 HB2 0.02 -0.04 -0.12 -0.04 3.95 3.76 2yusA14 SER 72 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 2yusA14 ASP 73 H 0.01 0.16 0.14 -0.55 8.40 8.17 2yusA14 ASP 73 HA 0.02 0.14 0.68 -0.75 4.63 4.71 2yusA14 ASP 73 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 2yusA14 ASP 73 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 2yusA14 SER 74 H 0.01 0.18 0.10 -0.55 8.46 8.21 2yusA14 SER 74 HA 0.01 0.22 0.82 -0.75 4.49 4.79 2yusA14 SER 74 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 2yusA14 SER 74 HB3 0.02 0.03 0.02 -0.04 3.93 3.95 2yusA14 GLY 75 H 0.01 -0.01 -0.28 -0.55 8.43 7.59 2yusA14 GLY 75 HA2 0.01 0.03 0.31 -0.51 4.01 3.84 2yusA14 GLY 75 HA3 0.01 0.27 0.95 -0.51 4.01 4.73 2yusA14 PRO 76 HA 0.01 0.11 0.38 -0.51 4.44 4.42 2yusA14 PRO 76 HB2 0.00 0.06 0.05 -0.04 2.28 2.36 2yusA14 PRO 76 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2yusA14 PRO 76 HG2 0.00 0.07 -0.01 -0.04 2.03 2.05 2yusA14 PRO 76 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 2yusA14 PRO 76 HD2 0.01 0.15 0.16 -0.04 3.68 3.96 2yusA14 PRO 76 HD3 0.01 -0.02 0.13 -0.04 3.65 3.72 2yusA14 SER 77 H 0.00 0.01 -0.70 -0.55 8.46 7.23 2yusA14 SER 77 HA 0.00 0.15 0.82 -0.75 4.49 4.71 2yusA14 SER 77 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 2yusA14 SER 77 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 2yusA14 SER 78 H 0.00 0.17 0.06 -0.55 8.46 8.15 2yusA14 SER 78 HA 0.00 0.01 0.31 -0.75 4.49 4.07 2yusA14 SER 78 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2yusA14 SER 78 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 2yusA14 GLY 79 H 0.00 0.11 0.18 -0.55 8.43 8.17 2yusA14 GLY 79 HA2 0.00 0.18 0.61 -0.51 4.01 4.29 2yusA14 GLY 79 HA3 0.00 0.08 0.17 -0.51 4.01 3.75